species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.408 |
|
|
C60 |
Buckminsterfullerene |
63.138 |
79.000 |
-15.862 |
C24H12 |
Coronene |
35.511 |
42.499 |
-6.988 |
C16H10 |
Pyrene |
22.800 |
29.720 |
-6.920 |
SiH3Cl |
chlorosilane |
4.268 |
9.113 |
-4.845 |
ClF3 |
Chlorine trifluoride |
2.716 |
7.483 |
-4.768 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.440 |
17.886 |
-4.446 |
BBr3 |
Boron tribromide |
7.017 |
11.351 |
-4.334 |
C10H8 |
naphthalene |
13.223 |
17.400 |
-4.176 |
ClF3 |
Chlorine trifluoride |
3.338 |
7.483 |
-4.146 |
CSe2 |
Carbon diselenide |
7.213 |
11.269 |
-4.056 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.622 |
15.610 |
-3.988 |
CH2Br2 |
dibromomethane |
4.716 |
8.680 |
-3.964 |
PBr3 |
Phosphorus tribromide |
10.458 |
14.380 |
-3.922 |
C10H22 |
Decane |
15.206 |
19.100 |
-3.893 |
GeCl4 |
Germanium Tetrachloride |
8.769 |
12.490 |
-3.721 |
C9H20 |
Nonane |
13.671 |
17.370 |
-3.699 |
C6H5CHO |
benzaldehyde |
9.243 |
12.800 |
-3.557 |
BCl3 |
Borane, trichloro- |
5.194 |
8.700 |
-3.505 |
Xe |
Xenon atom |
0.502 |
4.005 |
-3.504 |
CCl3CHO |
trichloroacetaldehyde |
7.038 |
10.500 |
-3.462 |
CH2CHCHCH2 |
1,3-Butadiene |
5.444 |
8.881 |
-3.437 |
CH3CHBrCH3 |
i-propyl bromide |
6.173 |
9.600 |
-3.427 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.340 |
13.729 |
-3.390 |
C6H15N |
triethylamine |
10.028 |
13.380 |
-3.352 |
CCl4 |
Carbon tetrachloride |
6.782 |
10.002 |
-3.221 |
Br2 |
Bromine diatomic |
3.221 |
6.431 |
-3.210 |
Cl2CS |
Thiophosgene |
6.430 |
9.573 |
-3.143 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.353 |
8.401 |
-3.047 |
CS2 |
Carbon disulfide |
5.711 |
8.749 |
-3.038 |
AsCl3 |
Arsenous trichloride |
8.365 |
11.370 |
-3.005 |
HCCCl |
Chloroacetylene |
3.126 |
6.070 |
-2.944 |
CH3CH2CH2Br |
n-propyl bromide |
6.197 |
9.070 |
-2.873 |
BrCN |
Cyanogen bromide |
2.989 |
5.824 |
-2.835 |
CHCl3 |
Chloroform |
5.307 |
8.129 |
-2.823 |
C6H12 |
hex-1-ene |
8.835 |
11.650 |
-2.815 |
CH2Cl2 |
Methylene chloride |
3.929 |
6.659 |
-2.730 |
CF3Br |
Bromotrifluoromethane |
2.929 |
5.650 |
-2.721 |
C2H5Br |
Ethyl bromide |
4.608 |
7.280 |
-2.672 |
C3H7OC3H7 |
di-n-propyl ether |
9.559 |
12.219 |
-2.661 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.346 |
8.000 |
-2.654 |
C6H6 |
Benzene |
7.306 |
9.959 |
-2.654 |
CH3Br |
methyl bromide |
3.001 |
5.610 |
-2.609 |
C4H5N |
Pyrrole |
5.377 |
7.940 |
-2.563 |
C5H10O |
3-Pentanone |
7.392 |
9.930 |
-2.537 |
C3H7OC3H7 |
di-n-propyl ether |
9.685 |
12.219 |
-2.534 |
HBr |
hydrogen bromide |
1.153 |
3.616 |
-2.462 |
H2Se |
Hydrogen selenide |
2.319 |
4.770 |
-2.451 |
CF2Cl2 |
difluorodichloromethane |
3.984 |
6.370 |
-2.386 |
C4H4O |
Furan |
4.869 |
7.230 |
-2.361 |
CH3CH2CH2CN |
Butanenitrile |
6.042 |
8.400 |
-2.358 |
CHCCH2CH3 |
1-Butyne |
5.090 |
7.410 |
-2.320 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.180 |
6.499 |
-2.319 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.205 |
6.499 |
-2.295 |
C5H8O |
Cyclopentanone |
6.971 |
9.250 |
-2.279 |
C3H4N2 |
1H-Imidazole |
4.824 |
7.090 |
-2.265 |
SeF6 |
Selenium hexafluoride |
3.065 |
5.320 |
-2.255 |
C4H10O |
Methyl propyl ether |
6.606 |
8.860 |
-2.254 |
NH2CH2CH2CH3 |
1-Propanamine |
5.460 |
7.700 |
-2.239 |
CH3SCH3 |
Dimethyl sulfide |
5.313 |
7.550 |
-2.237 |
C4H2 |
Diacetylene |
4.580 |
6.811 |
-2.230 |
P |
Phosphorus atom |
1.417 |
3.630 |
-2.213 |
CH2ClCH2OH |
2-Chloroethanol |
4.680 |
6.880 |
-2.200 |
CH3CH2SH |
ethanethiol |
5.193 |
7.380 |
-2.187 |
CH3CH2SH |
ethanethiol |
5.203 |
7.380 |
-2.176 |
CH2CHCHO |
Acrolein |
4.213 |
6.379 |
-2.167 |
C4H8O2 |
Ethyl acetate |
6.488 |
8.620 |
-2.132 |
BeH2 |
beryllium dihydride |
2.210 |
4.340 |
-2.131 |
C2H4S |
Thiirane |
4.805 |
6.910 |
-2.105 |
Cl2 |
Chlorine diatomic |
2.505 |
4.610 |
-2.105 |
CH3CH2COOH |
Propanoic Acid |
4.860 |
6.960 |
-2.100 |
C3H7ONO |
Propyl nitrite |
6.414 |
8.500 |
-2.086 |
CH2CHCH2CH3 |
1-Butene |
5.751 |
7.830 |
-2.079 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
5.992 |
8.049 |
-2.058 |
CF3Cl |
Methane, chlorotrifluoro- |
2.595 |
4.650 |
-2.055 |
C4H10O |
1-Butanol |
6.522 |
8.570 |
-2.047 |
CH2CHCHO |
Acrolein |
4.367 |
6.379 |
-2.013 |
Si2H6 |
disilane |
7.398 |
9.410 |
-2.012 |
AsH3 |
Arsine |
3.463 |
5.468 |
-2.005 |
CH3CCH |
propyne |
3.550 |
5.550 |
-2.000 |
CH3CH2CH2CH3 |
Butane |
6.090 |
8.020 |
-1.930 |
C2H6O2S |
Dimethyl sulfone |
6.476 |
8.401 |
-1.924 |
GeF4 |
Germanium tetrafluoride |
2.133 |
4.050 |
-1.917 |
C3F6 |
hexafluoropropene |
3.930 |
5.838 |
-1.908 |
CF3CHF2 |
pentafluoroethane |
2.716 |
4.623 |
-1.908 |
OCS |
Carbonyl sulfide |
3.204 |
5.090 |
-1.887 |
HCOOC2H5 |
Ethyl formate |
4.998 |
6.880 |
-1.882 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.103 |
7.969 |
-1.867 |
C3H6O3 |
1,3,5-Trioxane |
5.189 |
7.020 |
-1.830 |
CH3CH2CHO |
Propanal |
4.522 |
6.350 |
-1.828 |
CH2CHCH3 |
Propene |
4.239 |
5.990 |
-1.751 |
CH2CO |
Ketene |
2.659 |
4.400 |
-1.740 |
CH3COCH3 |
Acetone |
4.547 |
6.270 |
-1.723 |
C2H5CN |
ethyl cyanide |
4.518 |
6.240 |
-1.722 |
CH3Cl |
Methyl chloride |
2.696 |
4.416 |
-1.720 |
H2S |
Hydrogen sulfide |
1.918 |
3.631 |
-1.713 |
C2N2 |
Cyanogen |
3.319 |
5.015 |
-1.696 |
C3H7OH |
1-Propanol |
5.013 |
6.670 |
-1.657 |
CH2CCH2 |
allene |
4.054 |
5.690 |
-1.636 |
CHONH2 |
formamide |
2.458 |
4.080 |
-1.622 |
CHONH2 |
formamide |
2.458 |
4.080 |
-1.622 |
C2H2 |
Acetylene |
1.870 |
3.487 |
-1.617 |
CH3OCH3 |
Dimethyl ether |
3.570 |
5.160 |
-1.590 |
C3H6 |
Cyclopropane |
4.062 |
5.640 |
-1.578 |
HCl |
Hydrogen chloride |
0.942 |
2.515 |
-1.573 |
N2H4 |
Hydrazine |
1.890 |
3.460 |
-1.570 |
CH3SH |
Methanethiol |
3.636 |
5.186 |
-1.551 |
CH3CH2OH |
Ethanol |
3.579 |
5.112 |
-1.533 |
SiH4 |
Silane |
3.245 |
4.777 |
-1.533 |
C2H4 |
Ethylene |
2.662 |
4.188 |
-1.526 |
CH3NO2 |
Methane, nitro- |
3.275 |
4.800 |
-1.524 |
SF6 |
Sulfur Hexafluoride |
3.064 |
4.490 |
-1.426 |
O3 |
Ozone |
1.697 |
3.079 |
-1.382 |
C2H4O |
Ethylene oxide |
3.099 |
4.431 |
-1.332 |
CHF3 |
Methane, trifluoro- |
1.475 |
2.801 |
-1.326 |
PF5 |
Phosphorus pentafluoride |
2.327 |
3.650 |
-1.323 |
C3H8 |
Propane |
4.604 |
5.921 |
-1.318 |
HCOOH |
Formic acid |
2.018 |
3.319 |
-1.302 |
PH3 |
Phosphine |
2.953 |
4.237 |
-1.284 |
NO2 |
Nitrogen dioxide |
1.633 |
2.910 |
-1.278 |
F2SO |
Thionyl Fluoride |
2.666 |
3.927 |
-1.261 |
HCOOH |
Formic acid |
2.059 |
3.319 |
-1.260 |
CH3NH2 |
methyl amine |
2.496 |
3.754 |
-1.258 |
GeH4 |
Germane |
3.522 |
4.770 |
-1.248 |
CH3CN |
Acetonitrile |
3.037 |
4.280 |
-1.243 |
N2O |
Nitrous oxide |
1.756 |
2.998 |
-1.242 |
SO2 |
Sulfur dioxide |
2.643 |
3.882 |
-1.240 |
B2H6 |
Diborane |
3.905 |
5.115 |
-1.210 |
NF3 |
Nitrogen trifluoride |
1.606 |
2.810 |
-1.203 |
CH2F2 |
Methane, difluoro- |
1.567 |
2.761 |
-1.194 |
BF3 |
Borane, trifluoro- |
1.250 |
2.420 |
-1.170 |
NH3 |
Ammonia |
0.940 |
2.103 |
-1.163 |
CH3CHO |
Acetaldehyde |
3.139 |
4.278 |
-1.139 |
C2H6 |
Ethane |
3.099 |
4.226 |
-1.127 |
CH3OH |
Methyl alcohol |
2.087 |
3.210 |
-1.123 |
H2CO |
Formaldehyde |
1.651 |
2.770 |
-1.119 |
HCN |
Hydrogen cyanide |
1.510 |
2.593 |
-1.083 |
C2H6 |
Ethane |
3.152 |
4.226 |
-1.074 |
CO2 |
Carbon dioxide |
1.518 |
2.507 |
-0.990 |
As4 |
Arsenic tetramer |
16.386 |
17.293 |
-0.907 |
CH3F |
Methyl fluoride |
1.641 |
2.540 |
-0.899 |
H2O |
Water |
0.611 |
1.501 |
-0.890 |
SO3 |
Sulfur trioxide |
3.418 |
4.297 |
-0.879 |
O2 |
Oxygen diatomic |
0.727 |
1.562 |
-0.835 |
NO |
Nitric oxide |
0.885 |
1.698 |
-0.814 |
CH4 |
Methane |
1.686 |
2.448 |
-0.762 |
O2 |
Oxygen diatomic |
0.804 |
1.562 |
-0.758 |
C10H8 |
Azulene |
14.802 |
15.520 |
-0.718 |
CO |
Carbon monoxide |
1.239 |
1.953 |
-0.714 |
N2 |
Nitrogen diatomic |
1.027 |
1.710 |
-0.683 |
N2 |
Nitrogen diatomic |
1.028 |
1.710 |
-0.682 |
F2 |
Fluorine diatomic |
0.481 |
1.160 |
-0.679 |
CO |
Carbon monoxide |
1.402 |
1.953 |
-0.551 |
HF |
Hydrogen fluoride |
0.253 |
0.800 |
-0.547 |
K |
Potassium atom |
50.904 |
43.400 |
7.504 |
CaO |
Calcium monoxide |
20.854 |
2.841 |
18.013 |